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Summary

Name:	methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:	C23 H21 N5 O3
Formal charge:	0
Formula weight:	415.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
OpenEye OEToolkits	2.0.7	methyl 2-[(4~{S})-6-(1~{H}-indol-6-yl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1
InChI	InChI	1.06	InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(15-5-4-14-8-9-24-18(14)10-15)17-11-16(30-2)6-7-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
InChIKey	InChI	1.06	LKJBIUFJSLTBCA-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C[C@@H]1N=C(c2ccc3cc[nH]c3c2)c4cc(OC)ccc4n5c(C)nnc15
SMILES	CACTVS	3.385	COC(=O)C[CH]1N=C(c2ccc3cc[nH]c3c2)c4cc(OC)ccc4n5c(C)nnc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4ccc5cc[nH]c5c4)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4ccc5cc[nH]c5c4)OC

248335

PDB entries from 2026-01-28

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